(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C30H49NO2 — CID 69339107

IUPAC(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(C)CCCN(C)CCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C30H49NO2/c1-21(2)9-8-18-31(4)17-7-5-6-10-23-20-30(3)27(15-16-28(30)33)26-13-11-22-19-24(32)12-14-25(22)29(23)26/h12,14,19,21,23,26-29,32-33H,5-11,13,15-18,20H2,1-4H3/t23-,26-,27-,28-,29+,30-/m0/s1
InChIKeyNXONPTAOSGPHSQ-PAOVCLKXSA-N
MW455.73 g/mol
LogP6.76
Rot. Bonds10

About (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 69339107) has the molecular formula C30H49NO2 and a molecular weight of 455.73 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID69339107
Molecular FormulaC30H49NO2
Molecular Weight455.73 g/mol
Exact Mass455.38
IUPAC Name(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(C)CCCN(C)CCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C30H49NO2/c1-21(2)9-8-18-31(4)17-7-5-6-10-23-20-30(3)27(15-16-28(30)33)26-13-11-22-19-24(32)12-14-25(22)29(23)26/h12,14,19,21,23,26-29,32-33H,5-11,13,15-18,20H2,1-4H3/t23-,26-,27-,28-,29+,30-/m0/s1
InChIKeyNXONPTAOSGPHSQ-PAOVCLKXSA-N
XLogP6.76
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 69339107) is (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC(C)CCCN(C)CCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NXONPTAOSGPHSQ-PAOVCLKXSA-N. The full InChI is InChI=1S/C30H49NO2/c1-21(2)9-8-18-31(4)17-7-5-6-10-23-20-30(3)27(15-16-28(30)33)26-13-11-22-19-24(32)12-14-25(22)29(23)26/h12,14,19,21,23,26-29,32-33H,5-11,13,15-18,20H2,1-4H3/t23-,26-,27-,28-,29+,30-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 455.73 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 69339107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).